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Drug Design

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Showing 201–250 of 440 papers

TitleStatusHype
Computing Absolute Free Energy with Deep Generative Models—0
Conformal Drug Property Prediction with Density Estimation under Covariate Shift—0
Continuous Representation of Molecules Using Graph Variational Autoencoder—0
ControlMol: Adding Substructure Control To Molecule Diffusion Models—0
Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization—0
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations—0
Data-Efficient Protein 3D Geometric Pretraining via Refinement of Diffused Protein Structure Decoy—0
DCI: An Accurate Quality Assessment Criteria for Protein Complex Structure Models—0
Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners—0
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization—0
Decomposed Direct Preference Optimization for Structure-Based Drug Design—0
DeepBioisostere: Discovering Bioisosteres with Deep Learning for a Fine Control of Multiple Molecular Properties—0
Deep Denerative Models for Drug Design and Response—0
DeepIso: A Deep Learning Model for Peptide Feature Detection—0
Deep Lead Optimization: Leveraging Generative AI for Structural Modification—0
Deep learning is competing random forest in computational docking—0
Deep Manifold Transformation for Protein Representation Learning—0
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning—0
Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods—0
De Novo Drug Design with Joint Transformers—0
De Novo Molecular Generation with Stacked Adversarial Model—0
Development of a Fragment-Based Machine Learning Algorithm for Designing Hybrid Drugs Optimized for Permeating Gram-Negative Bacteria—0
Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules with Desirable Properties—0
Diffusion Models in De Novo Drug Design—0
Direct Coupling Analysis of Epistasis in Allosteric Materials—0
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design—0
Diversity-Aware Reinforcement Learning for de novo Drug Design—0
Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening—0
Docking-based generative approaches in the search for new drug candidates—0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?—0
DrugLLM: Open Large Language Model for Few-shot Molecule Generation—0
E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction—0
EDoG: Adversarial Edge Detection For Graph Neural Networks—0
SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching—0
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning—0
Enhancing Molecular Design through Graph-based Topological Reinforcement Learning—0
Enhancing Solution Efficiency in Reinforcement Learning: Leveraging Sub-GFlowNet and Entropy Integration—0
Evaluation of GPT and BERT-based models on identifying protein-protein interactions in biomedical text—0
Evolutionary Multi-Objective Design of SARS-CoV-2 Protease Inhibitor Candidates—0
Explainable Machine Learning and Deep Learning Models for Predicting TAS2R-Bitter Molecule Interactions—0
Exploring Gene Regulatory Interaction Networks and predicting therapeutic molecules for Hypopharyngeal Cancer and EGFR-mutated lung adenocarcinoma—0
Extracting Interpretable Logic Rules from Graph Neural Networks—0
Learning to Detect Critical Nodes in Sparse Graphs via Feature Importance Awareness—0
FfDL : A Flexible Multi-tenant Deep Learning Platform—0
FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling—0
Force spectroscopy in studying infection—0
Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models—0
Frequent Itemset-driven Search for Finding Minimum Node Separators in Complex Networks—0
FRnet-DTI: Deep Convolutional Neural Networks with Evolutionary and Structural Features for Drug-Target Interaction—0
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